7-tert-butyl-4-methyl-1,4-benzoxazin-3-one

C13H17NO2 — CID 59264598

IUPAC7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C13H17NO2/c1-13(2,3)9-5-6-10-11(7-9)16-8-12(15)14(10)4/h5-7H,8H2,1-4H3
InChIKeyZUNBDIYSCSFRRM-UHFFFAOYSA-N
MW219.28 g/mol
LogP2.34
Rot. Bonds

About 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one

7-tert-butyl-4-methyl-1,4-benzoxazin-3-one (PubChem CID 59264598) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
PubChem CID59264598
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name7-tert-butyl-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2cc(C(C)(C)C)ccc21
InChIInChI=1S/C13H17NO2/c1-13(2,3)9-5-6-10-11(7-9)16-8-12(15)14(10)4/h5-7H,8H2,1-4H3
InChIKeyZUNBDIYSCSFRRM-UHFFFAOYSA-N
XLogP2.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one (CID 59264598) is 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2cc(C(C)(C)C)ccc21.
What is the InChIKey of 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is ZUNBDIYSCSFRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)9-5-6-10-11(7-9)16-8-12(15)14(10)4/h5-7H,8H2,1-4H3.
What are the key properties of 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one?
7-tert-butyl-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 219.28 g/mol, XLogP of 2.34, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 59264598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).